Betulin(473-98-3) IR2
Molecular FormulaC30H50O2
Molecular Weight442.72
InChIInChI=1/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/s3
InChIKey FVWJYYTZTCVBKE-GVGMUTNNNA-N
Smiles[C@]12([H])[C@H](C(=C)C)CC[C@]1(CO)CC[C@@]1(C)[C@]3(C)CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]21[H] |&1:0,2,8,13,15,19,24,28,30,34,r|
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MassMS-NW-2414 betulin C30H50O2 (Mass of molecular ion: 442)
Source Temperature: 240 °C Sample Temperature: 160 °C Direct, 75 eV
16.0 1.1 17.0 11.6 18.0 57.7 27.0 7.7 28.0 24.3 29.0 15.3 30.0 1.2 31.0 5.3 32.0 5.6 39.0 7.9 40.0 2.3 41.0 59.9 42.0 4.0 43.0 42.2 44.0 9.6 45.0 2.6 51.0 1.6 53.0 15.1 54.0 2.5 55.0 62.2 56.0 4.0 57.0 12.6 59.0 2.2 65.0 5.7 66.0 2.2 67.0 41.5 68.0 14.4 69.0 53.6 70.0 4.6 71.0 13.3 72.0 1.5 77.0 18.7 78.0 4.3 79.0 40.5 80.0 9.3 81.0 69.2 82.0 13.2 83.0 19.0 84.0 2.3 85.0 4.6 86.0 1.1 91.0 42.5 92.0 9.5 93.0 61.0 94.0 21.7 95.0 83.1 96.0 13.6 97.0 13.1 98.0 2.0 99.0 1.8 103.0 3.1 104.0 2.6 105.0 50.2 106.0 14.2 107.0 60.2 108.0 22.7 109.0 49.9 110.0 8.2 111.0 8.9 112.0 1.5 113.0 1.4 115.0 4.7 116.0 2.4 117.0 12.1 118.0 6.6 119.0 54.0 120.0 22.4 121.0 60.7 122.0 22.2 123.0 32.8 124.0 6.5 125.0 5.3 126.0 2.2 127.0 2.0 128.0 4.2 129.0 6.4 130.0 3.7 131.0 21.8 132.0 9.6 133.0 44.3 134.0 36.6 135.0 72.1 136.0 41.9 137.0 21.4 138.0 6.2 139.0 7.4 140.0 1.6 141.0 3.6 142.0 3.1 143.0 7.4 144.0 4.0 145.0 25.9 146.0 9.5 147.0 37.1 148.0 17.3 149.0 24.2 150.0 8.7 151.0 6.1 152.0 6.3 153.0 4.6 154.0 2.1 155.0 3.4 156.0 2.3 157.0 7.7 158.0 4.3 159.0 22.4 160.0 8.8 161.0 34.0 162.0 10.7 163.0 20.3 164.0 4.4 165.0 8.8 166.0 2.8 167.0 1.9 168.0 1.4 169.0 3.3 170.0 1.7 171.0 7.7 172.0 3.7 173.0 22.8 174.0 8.9 175.0 47.8 176.0 12.3 177.0 25.7 178.0 6.6 179.0 9.6 180.0 3.2 181.0 1.8 182.0 1.2 183.0 3.2 184.0 2.4 185.0 9.7 186.0 4.9 187.0 43.3 188.0 16.6 189.0 100.0 190.0 38.5 191.0 37.0 192.0 8.0 193.0 4.0 194.0 1.1 195.0 1.6 196.0 1.0 197.0 3.5 198.0 2.5 199.0 8.7 200.0 5.5 201.0 28.9 202.0 23.0 203.0 65.4 204.0 21.9 205.0 16.5 206.0 8.6 207.0 51.2 208.0 14.0 209.0 3.3 211.0 2.2 212.0 1.6 213.0 6.1 214.0 4.0 215.0 13.3 216.0 13.2 217.0 12.4 218.0 4.4 219.0 7.5 220.0 18.4 221.0 10.7 222.0 7.5 223.0 2.6 225.0 3.3 226.0 1.2 227.0 15.5 228.0 3.8 229.0 16.3 230.0 4.3 231.0 6.8 232.0 2.4 233.0 10.4 234.0 22.0 235.0 9.8 236.0 1.9 239.0 1.7 241.0 2.7 242.0 1.6 243.0 3.4 244.0 1.7 245.0 7.3 246.0 2.6 247.0 5.4 248.0 1.9 253.0 2.1 254.0 1.0 255.0 4.1 256.0 2.1 257.0 6.0 258.0 1.9 259.0 2.2 260.0 1.0 261.0 1.3 267.0 1.5 268.0 1.1 269.0 4.1 270.0 2.5 271.0 4.3 272.0 1.6 273.0 2.7 274.0 1.3 281.0 1.1 283.0 1.4 284.0 1.0 285.0 1.1 287.0 1.3 288.0 4.4 289.0 1.5 295.0 1.3 297.0 1.3 299.0 1.5 300.0 1.0 311.0 1.0 313.0 1.8 315.0 1.3 324.0 1.1 337.0 1.8 351.0 1.1 355.0 1.1 361.0 1.2 363.0 9.3 364.0 2.9 379.0 1.0 381.0 2.6 385.0 2.9 386.0 1.0 391.0 3.0 392.0 1.4 393.0 3.2 394.0 1.7 399.0 2.5 400.0 1.0 404.0 1.3 406.0 8.6 407.0 3.0 409.0 1.6 411.0 10.7 412.0 3.5 424.0 4.0 425.0 1.3 427.0 1.5 442.0 5.1 443.0 1.7
KBr disc
nujol mull
4880 A,200 M,powder
